methyl 2-(1H-indol-2-yl)-1,3-benzoxazole-7-carboxylate

C17H12N2O3 — CID 66621353

IUPACmethyl 2-(1H-indol-2-yl)-1,3-benzoxazole-7-carboxylate
SMILESCOC(=O)c1cccc2nc(-c3cc4ccccc4[nH]3)oc12
InChIInChI=1S/C17H12N2O3/c1-21-17(20)11-6-4-8-13-15(11)22-16(19-13)14-9-10-5-2-3-7-12(10)18-14/h2-9,18H,1H3
InChIKeyJGNKBVWOCUEJAZ-UHFFFAOYSA-N
MW292.29 g/mol
LogP3.76
Rot. Bonds2

About methyl 2-(1H-indol-2-yl)-1,3-benzoxazole-7-carboxylate

methyl 2-(1H-indol-2-yl)-1,3-benzoxazole-7-carboxylate (PubChem CID 66621353) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 2-(1H-indol-2-yl)-1,3-benzoxazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1H-indol-2-yl)-1,3-benzoxazole-7-carboxylate
PubChem CID66621353
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Namemethyl 2-(1H-indol-2-yl)-1,3-benzoxazole-7-carboxylate
SMILESCOC(=O)c1cccc2nc(-c3cc4ccccc4[nH]3)oc12
InChIInChI=1S/C17H12N2O3/c1-21-17(20)11-6-4-8-13-15(11)22-16(19-13)14-9-10-5-2-3-7-12(10)18-14/h2-9,18H,1H3
InChIKeyJGNKBVWOCUEJAZ-UHFFFAOYSA-N
XLogP3.76
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-bromo-2-(1H-indol-2-yl)benzoate
CID 150817148
methyl 2-pyridin-3-yl-1,3-benzoxazole-7-carboxylate
CID 66621160
methyl 2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazole-7-carboxylate
CID 66621015
methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate
CID 12000588
methyl 2-[3-[(dimethylamino)methyl]phenyl]-1,3-benzoxazole-7-carboxylate
CID 66621354
methyl 3-(1H-indol-2-yl)benzoate
CID 44577790
methyl acridine-1-carboxylate
CID 54560619
(E)-3-(7-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632664
methyl 5-(1H-indol-2-yl)-1H-indole-7-carboxylate
CID 171676581
methyl 6H-indolo[3,2-b]quinoxaline-10-carboxylate
CID 57126543
methyl 7-chloro-2-phenyl-[1,3]oxazolo[5,4-f]quinoline-9-carboxylate
CID 88850339
methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate
CID 115547694

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-indol-2-yl)-1,3-benzoxazole-7-carboxylate?
The IUPAC name of methyl 2-(1H-indol-2-yl)-1,3-benzoxazole-7-carboxylate (CID 66621353) is methyl 2-(1H-indol-2-yl)-1,3-benzoxazole-7-carboxylate.
What is the SMILES notation for methyl 2-(1H-indol-2-yl)-1,3-benzoxazole-7-carboxylate?
The canonical SMILES for methyl 2-(1H-indol-2-yl)-1,3-benzoxazole-7-carboxylate is COC(=O)c1cccc2nc(-c3cc4ccccc4[nH]3)oc12.
What is the InChIKey of methyl 2-(1H-indol-2-yl)-1,3-benzoxazole-7-carboxylate?
The InChIKey is JGNKBVWOCUEJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3/c1-21-17(20)11-6-4-8-13-15(11)22-16(19-13)14-9-10-5-2-3-7-12(10)18-14/h2-9,18H,1H3.
What are the key properties of methyl 2-(1H-indol-2-yl)-1,3-benzoxazole-7-carboxylate?
methyl 2-(1H-indol-2-yl)-1,3-benzoxazole-7-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-indol-2-yl)-1,3-benzoxazole-7-carboxylate is sourced from PubChem (CID 66621353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).